PC-Compounds ::= { { id { id cid 41133336 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 25, 28, 22, 26, 23, 27, 21, 8, 11, 12, 21, 25, 42, 25, 29, 9, 15, 10, 16, 12, 13, 14, 30, 31, 32, 21, 33, 34, 19, 20, 17, 35, 18, 36, 18, 37, 38, 23, 39, 22, 40, 24, 24, 41, 43, 44, 45, 46, 47, 48, 29, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 43331, 10, -4 }, { -13208, 10, -4 }, { -56037, 10, -4 }, { 38476, 10, -4 }, { -10356, 10, -4 }, { 35812, 10, -4 }, { 49729, 10, -4 }, { -9988, 10, -4 }, { 33, 10, -2 }, { 10877, 10, -4 }, { -22208, 10, -4 }, { 2205, 10, -4 }, { 25428, 10, -4 }, { -26584, 10, -4 }, { -20295, 10, -4 }, { 6479, 10, -4 }, { -16903, 10, -4 }, { -3729, 10, -4 }, { -39444, 10, -4 }, { -17767, 10, -4 }, { 34027, 10, -4 }, { -2181, 10, -3 }, { -43487, 10, -4 }, { -3467, 10, -3 }, { 43124, 10, -4 }, { -214, 10, -4 }, { -64537, 10, -4 }, { 5304, 10, -3 }, { 5541, 10, -3 }, { -30068, 10, -4 }, { -20167, 10, -4 }, { 3966, 10, -4 }, { 28489, 10, -4 }, { 28011, 10, -4 }, { -30588, 10, -4 }, { 16693, 10, -4 }, { -24675, 10, -4 }, { -1336, 10, -4 }, { -45901, 10, -4 }, { -7932, 10, -4 }, { -37821, 10, -4 }, { 31456, 10, -4 }, { 53, 10, -2 }, { -692, 10, -4 }, { 5356, 10, -4 }, { -74106, 10, -4 }, { -60556, 10, -4 }, { -66622, 10, -4 }, { 56443, 10, -4 }, { 61266, 10, -4 } }, y { { 26024, 10, -4 }, { 36559, 10, -4 }, { 16223, 10, -4 }, { -18285, 10, -4 }, { -13102, 10, -4 }, { 533, 10, -4 }, { 9369, 10, -4 }, { -22089, 10, -4 }, { -26125, 10, -4 }, { -1925, 10, -3 }, { -642, 10, -3 }, { -11322, 10, -4 }, { -20359, 10, -4 }, { 514, 10, -3 }, { -26906, 10, -4 }, { -35423, 10, -4 }, { -3612, 10, -3 }, { -40327, 10, -4 }, { 5337, 10, -4 }, { 15631, 10, -4 }, { -12748, 10, -4 }, { 26319, 10, -4 }, { 16026, 10, -4 }, { 26517, 10, -4 }, { 10542, 10, -4 }, { 35722, 10, -4 }, { 518, 10, -3 }, { 31793, 10, -4 }, { 21562, 10, -4 }, { -14005, 10, -4 }, { -2768, 10, -4 }, { -4589, 10, -4 }, { -30892, 10, -4 }, { -16923, 10, -4 }, { -23733, 10, -4 }, { -38819, 10, -4 }, { -40064, 10, -4 }, { -47503, 10, -4 }, { -306, 10, -3 }, { 15106, 10, -4 }, { 34847, 10, -4 }, { 3775, 10, -4 }, { 44662, 10, -4 }, { 35901, 10, -4 }, { 27079, 10, -4 }, { 6986, 10, -4 }, { -4202, 10, -4 }, { 4558, 10, -4 }, { 4204, 10, -3 }, { 22478, 10, -4 } }, z { { -7488, 10, -4 }, { 384, 10, -3 }, { 9365, 10, -4 }, { 6872, 10, -4 }, { -13024, 10, -4 }, { -6914, 10, -4 }, { 11219, 10, -4 }, { -2603, 10, -4 }, { -1124, 10, -4 }, { -11013, 10, -4 }, { -17949, 10, -4 }, { -18171, 10, -4 }, { -13281, 10, -4 }, { -9299, 10, -4 }, { 5545, 10, -4 }, { 8974, 10, -4 }, { 15494, 10, -4 }, { 172, 10, -2 }, { -3902, 10, -4 }, { -6697, 10, -4 }, { -3131, 10, -4 }, { 1302, 10, -4 }, { 4097, 10, -4 }, { 6697, 10, -4 }, { -86, 10, -4 }, { -1996, 10, -4 }, { 6303, 10, -4 }, { 5417, 10, -4 }, { 14355, 10, -4 }, { -18913, 10, -4 }, { -28091, 10, -4 }, { -26458, 10, -4 }, { -12915, 10, -4 }, { -23383, 10, -4 }, { 4288, 10, -4 }, { 10435, 10, -4 }, { 2199, 10, -3 }, { 25003, 10, -4 }, { -6242, 10, -4 }, { -11226, 10, -4 }, { 12931, 10, -4 }, { -15513, 10, -4 }, { 11, 10, -2 }, { -12937, 10, -4 }, { 1783, 10, -4 }, { 1131, 10, -3 }, { 10318, 10, -4 }, { -4432, 10, -4 }, { 5836, 10, -4 }, { 23402, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0273A51800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 772592, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45764, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17749675215566015123", "1100329 8 18336275613030191863", "11135609 187 18268410482314545573", "11221954 11 18343303652399530830", "13140716 1 18407761421713154766", "13583140 156 17684365049672663533", "1361 2 18408892819252164841", "13726171 33 18048891985233795896", "14468879 13 18202003269819997582", "14725015 67 18192713336989093656", "14787075 74 18411139117708070359", "14849402 71 18265336110522331986", "14955137 171 17400077474584333795", "15142526 21 18337675217774509787", "161222 619 18267326354995138825", "21401589 2 18410848897449964050", "23559900 14 16830942721870984847", "392239 28 18265063448744250803", "5081480 168 13685430410438036099", "5776283 40 18269011825512680814", "7288768 16 18408320007947680462", "9981440 41 18271232933010461990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 1145, 10, -2 }, { 582, 10, -2 }, { 152, 10, -2 }, { 454, 10, -2 }, { 127, 10, -2 }, { 14, 10, -2 }, { -118, 10, -1 }, { -393, 10, -2 }, { 5, 10, -2 }, { -231, 10, -2 }, { 15, 10, -2 }, { 88, 10, -2 }, { 74, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1224406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 310, 134, 45, 73, 62, 162, 309, 92, 105, 251, 248, 203, 291, 26, 273, 64, 141, 326, 179, 366, 127, 316, 277, 7, 135, 320, 338, 374, 89, 202, 376, 349, 313, 200, 379, 201, 288, 128, 214, 108, 65, 211, 235, 142, 136, 182, 196, 279, 129, 12, 368, 145, 378, 85, 383, 43, 264, 79, 243, 278, 356, 294, 300, 197, 241, 275, 146, 323, 91, 156, 157, 333, 345, 32, 187, 204, 86, 194, 78, 164, 364, 227, 137, 367, 104, 158, 285, 330, 30, 101, 106, 385, 96, 324, 23, 25, 293, 371, 193, 346, 325, 34, 213, 72, 177, 110, 60, 314, 229, 287, 224, 344, 77, 215, 58, 82, 172, 361, 340, 252, 253, 40, 125, 100, 188, 111, 102, 150, 175, 296, 342, 184, 29, 375, 336, 133, 169, 165, 348, 113, 48, 173, 254, 230, 266, 9, 132, 88, 306, 124, 295, 245, 199, 289, 250, 171, 195, 221, 97, 151, 355, 95, 274, 24, 373, 284, 369, 220, 312, 318, 216, 93, 22, 272, 261, 282, 192, 358, 37, 189, 217, 343, 114, 13, 163, 131, 305, 190, 246, 122, 337, 237, 116, 144, 130, 276, 174, 28, 258, 249, 176, 372, 143, 139, 365, 94, 152, 208, 53, 123, 222, 233, 236, 317, 120, 308, 166, 14, 267, 5, 263, 103, 239, 281, 6, 350, 262, 360, 328, 52, 167, 67, 154, 50, 319, 256, 302, 16, 51, 384, 140, 212, 240, 4, 41, 321, 49, 228, 206, 54, 354, 363, 307, 181, 331, 377, 210, 265, 66, 148, 63, 15, 315, 347, 242, 362, 38, 225, 75, 304, 31, 55, 218, 257, 115, 183, 286, 270, 83, 3, 185, 359, 351, 339, 223, 191, 121, 149, 161, 59, 311, 27, 147, 335, 205, 35, 382, 160, 238, 126, 36, 244, 381, 322, 117, 301, 18, 168, 269, 70, 180, 297, 2, 303, 69, 170, 290, 283, 226, 10, 47, 380, 153, 198, 260, 327, 138, 39, 56, 332, 219, 119, 209, 118, 20, 76, 231, 352, 334, 57, 19, 207, 280, 33, 87, 61, 107, 292, 98, 370, 186, 112, 99, 46, 268, 232, 90, 271, 259, 84, 247, 42, 234, 21, 298, 71, 155, 81, 80, 255, 329, 109, 299, 44, 68, 74, 341, 17, 159, 357, 178, 353, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.18", "11 0.4", "12 -0.3", "13 0.24", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.57", "22 0.08", "23 0.08", "24 -0.15", "25 0.44", "26 0.28", "27 0.28", "28 -0.11", "29 0.08", "3 -0.36", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "49 0.15", "5 0.05", "50 0.15", "6 -0.49", "7 -0.57", "8 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 1 7 25 28 29 rings", "5 5 8 9 10 12 rings", "6 14 19 20 22 23 24 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }